tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C26H33N7O3S — CID 137288596

IUPACtert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc[nH]c3=O)ccc2S1
InChIInChI=1S/C26H33N7O3S/c1-25(2,3)36-24(35)33-13-9-26(8-11-27,10-14-33)31-19-7-12-29-23(34)21(19)22(28)30-18-5-6-20-17(15-18)16-32(4)37-20/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34)
InChIKeyALCARWRSFQTRKL-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288596) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288596
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc[nH]c3=O)ccc2S1
InChIInChI=1S/C26H33N7O3S/c1-25(2,3)36-24(35)33-13-9-26(8-11-27,10-14-33)31-19-7-12-29-23(34)21(19)22(28)30-18-5-6-20-17(15-18)16-32(4)37-20/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34)
InChIKeyALCARWRSFQTRKL-UHFFFAOYSA-N
XLogP3.96
TPSA139.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288596) is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc[nH]c3=O)ccc2S1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ALCARWRSFQTRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-25(2,3)36-24(35)33-13-9-26(8-11-27,10-14-33)31-19-7-12-29-23(34)21(19)22(28)30-18-5-6-20-17(15-18)16-32(4)37-20/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).